CID 2916787

302904-52-5

Structural Information

Molecular Formula
C16H13Cl3FN3OS
SMILES
C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H13Cl3FN3OS/c17-16(18,19)14(22-13(24)10-6-8-11(20)9-7-10)23-15(25)21-12-4-2-1-3-5-12/h1-9,14H,(H,22,24)(H2,21,23,25)
InChIKey
NAEUXSYGQFUKMP-UHFFFAOYSA-N
Compound name
4-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.98288 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.990156 186.6
[M+Na]+ 441.972098 192.0
[M-H]- 417.975604 190.2
[M+NH4]+ 437.016703 197.8
[M+K]+ 457.946038 184.4
[M+H-H2O]+ 401.980140 180.9
[M+HCOO]- 463.981081 188.8
[M+CH3COO]- 477.996731 223.0
[M+Na-2H]- 439.957546 187.1
[M]+ 418.98233142 187.8
[M]- 418.98342858 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.